197
Summary
| Name: | 4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-FORMYL-BENZOIC ACID |
| Synonyms: | RU82197 |
| Formula: | C32 H33 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 555.621 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-[(2S)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxopropyl]-2-formylbenzoic acid |
| OpenEye OEToolkits | 1.5.0 | 4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-methanoyl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=Cc1cc(ccc1C(=O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)N[C@@H](Cc1ccc(C(O)=O)c(C=O)c1)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O |
| SMILES | CACTVS | 3.341 | CC(=O)N[CH](Cc1ccc(C(O)=O)c(C=O)c1)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)N[C@@H](Cc1ccc(c(c1)C=O)C(=O)O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)NC(Cc1ccc(c(c1)C=O)C(=O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)/t28-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | WKTQBTSOHBKBRW-VMPREFPWSA-N |
